2-(3,4-Dimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Introduction

CAS No. :	301305-73-7	MDL No. :	MFCD00617269
Formula :	C18H20N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSPQCTGGIANIJZ-UHFFFAOYSA-N
M.W :	360.43	Pubchem ID :	1048845
Synonyms :	FLT3 Inhibitor;Fms-like Tyrosine Kinase Inhibitor;TCS359, TCS 359, TCS-359, Flt-3 inhibitor	Chemical Name :	2-(3,4-Dimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.04
TPSA :	118.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0269 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00103 mg/ml ; 0.00000285 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00292 mg/ml ; 0.00000809 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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